NaMg6Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017243 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaMg6Bi

MP-ID

mp-1017243

Elements

Sites

Density

3.1588

g/cm³

Volume

397.20

Å³

Cell a

5.3325

Cell b

6.4421

Cell c

11.5627

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.33	5.7813	48.1	(0,0,2)
15.75	5.6276	97.9	(0,1,1)
16.62	5.3325	42.3	(1,0,0)
22.69	3.9197	44.1	(1,0,2)
22.98	3.8708	86.2	(1,1,1)
26.96	3.3075	29.0	(0,1,3)
27.70	3.2210	13.2	(0,2,0)
30.94	2.8907	19.5	(0,0,4)
31.80	2.8138	35.6	(0,2,2)
31.84	2.8107	38.2	(1,1,3)
32.47	2.7571	17.7	(1,2,0)
33.61	2.6663	37.6	(2,0,0)
35.32	2.5413	52.5	(1,0,4)
36.09	2.4886	100.0	(1,2,2)
37.13	2.4212	12.0	(2,0,2)
37.32	2.4095	25.0	(2,1,1)
41.49	2.1765	9.9	(0,1,5)
42.00	2.1514	9.8	(0,2,4)
42.83	2.1113	9.0	(0,3,1)
43.60	2.0758	16.7	(2,1,3)
44.09	2.0539	7.9	(2,2,0)
44.99	2.0152	14.8	(1,1,5)
45.46	1.9951	13.2	(1,2,4)
46.25	1.9630	13.8	(1,3,1)

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Energy Properties

Formation Energy/atom

0.00894

eV/atom

Energy/atom

-1.86788

eV/atom

Energy above Hull

0.1053

eV/atom

Uncorrected Energy

-1.8679

eV/atom

Volume/atom

24.83

Å³

c/a Ratio

2.1683

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.4636

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2817

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.642

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.718

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwwy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017243

Reference Citation

The crystal structure and related material properties of NaMg6Bi were obtained from the Materials Project database (MP-ID: mp-1017243, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_NaMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33249400
_cell_length_b   6.44207400
_cell_length_c   11.56266100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6Bi
_chemical_formula_sum   'Na2 Mg12 Bi2'
_cell_volume   397.20424174
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.50000000  0.00000000  0.16731400  1.0
  Na  Na1  1  0.50000000  0.50000000  0.66731400  1.0
  Mg  Mg2  1  0.50000000  0.24827300  0.41634700  1.0
  Mg  Mg3  1  0.50000000  0.75172700  0.41634700  1.0
  Mg  Mg4  1  0.00000000  0.75365600  0.08001700  1.0
  Mg  Mg5  1  0.00000000  0.24634400  0.08001700  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.33548700  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.33843600  1.0
  Mg  Mg8  1  0.50000000  0.74827300  0.91634700  1.0
  Mg  Mg9  1  0.50000000  0.25172700  0.91634700  1.0
  Mg  Mg10  1  0.00000000  0.25365600  0.58001700  1.0
  Mg  Mg11  1  0.00000000  0.74634400  0.58001700  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.83548700  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.83843600  1.0
  Bi  Bi14  1  0.50000000  0.50000000  0.16603100  1.0
  Bi  Bi15  1  0.50000000  0.00000000  0.66603100  1.0

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